Information card for entry 1552008

Structure parameters

• Formula: C39 H63 Th
• Calculated formula: C39 H63 Th
• SMILES: [Th]123456789%10%11%12([c]%13([c]1[c]2([cH]3[cH]4%13)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[cH]81)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]%10([cH]%11[cH]%121)C(C)(C)C)C(C)(C)C
• Title of publication: Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy
• Authors of publication: Alasdair Formanuik; Ana-Maria Ariciu; Fabrizio Ortu; Reece Beekmeyer; Andrew Kerridge; Floriana Tuna; Eric J. L. McInnes; David P. Mills
• Journal of publication: Nature Chemistry
• Year of publication: 2017
• Journal volume: 9
• Pages of publication: 578 - 583
• a: 10.7341 ± 0.0003 Å
• b: 19.6772 ± 0.0006 Å
• c: 17.8417 ± 0.0005 Å
• α: 90°
• β: 104.847 ± 0.003°
• γ: 90°
• Cell volume: 3642.65 ± 0.19 ų
• Cell temperature: 150.01 ± 0.11 K
• Ambient diffraction temperature: 150.01 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No